3,4-Dihydro-5-Methyl-Isoquinolinone

Identification

Name
3,4-Dihydro-5-Methyl-Isoquinolinone
Accession Number
DB03722  (EXPT01196)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 161.2004
Monoisotopic: 161.084063979
Chemical Formula
C10H11NO
InChI Key
RLLZPXDJYADIEU-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
IUPAC Name
5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one
SMILES
CC1=CC=CC2=C1CCNC2=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 1Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
148140
PubChem Substance
46507396
ChemSpider
130595
BindingDB
27682
ChEBI
41928
ChEMBL
CHEMBL125200
HET
DHQ
PDB Entries
1pax

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.753 mg/mLALOGPS
logP1.3ALOGPS
logP1.6ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.85ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.38 m3·mol-1ChemAxon
Polarizability17.55 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9964
Caco-2 permeable+0.7445
P-glycoprotein substrateSubstrate0.6778
P-glycoprotein inhibitor INon-inhibitor0.8439
P-glycoprotein inhibitor IINon-inhibitor0.985
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.7016
CYP450 2D6 substrateNon-substrate0.5876
CYP450 3A4 substrateSubstrate0.6128
CYP450 1A2 substrateInhibitor0.627
CYP450 2C9 inhibitorNon-inhibitor0.9425
CYP450 2D6 inhibitorNon-inhibitor0.9165
CYP450 2C19 inhibitorNon-inhibitor0.7232
CYP450 3A4 inhibitorNon-inhibitor0.9146
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.872
Ames testNon AMES toxic0.6697
CarcinogenicityNon-carcinogens0.9674
BiodegradationNot ready biodegradable0.809
Rat acute toxicity2.2110 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9709
hERG inhibition (predictor II)Non-inhibitor0.5901
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Sub Class
Isoquinolones and derivatives
Direct Parent
Isoquinolones and derivatives
Alternative Parents
Tetrahydroisoquinolines / Benzenoids / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Isoquinolone / Tetrahydroisoquinoline / Benzenoid / Carboxamide group / Lactam / Secondary carboxylic acid amide / Carboxylic acid derivative / Azacycle / Organopnictogen compound / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
isoquinolines (CHEBI:41928)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP1
Uniprot ID
P09874
Uniprot Name
Poly [ADP-ribose] polymerase 1
Molecular Weight
113082.945 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:17